Dear all, I'm trying to do a geometry optimization for bulk magnetite with PBE+U. The job succeeded with primitive cell (including 14 atoms), but failed with conventional cell (including 56 atoms). The error message is shown below, 'Fatal error in PMPI_Bcast: Other MPI error, error stack: PMPI_Bcast(2434)........: MPI_Bcast(buf=0x998c5a0, count=3366, MPI_DOUBLE_PRECISION, root=4, comm=0x84000002) failed MPIR_Bcast_impl(1807)...: MPIR_Bcast(1835)........:'
Similar question was asked before on pw_forum, but it seems no solution till now. My input is listed below, &CONTROL calculation = "vc-relax", ...... / &SYSTEM ibrav = 1 A = 8.522631 nat = 56, ntyp = 3, ecutwfc = 42.0, ecutrho = 340.0, nspin = 2, starting_magnetization(1) = 0, starting_magnetization(2) = -0.25, starting_magnetization(3) = 0.25, occupations = 'smearing', smearing = 'gaussian', degauss = 0.0008, lda_plus_u = .TRUE. lda_plus_u_kind = 0 Hubbard_U(1) = 0, Hubbard_U(2) = 3, Hubbard_U(3) = 3, / ......... / &CELL cell_dofree = 'volume' / ...... K_POINTS automatic 6 6 6 0 0 0 I appreciate any help!
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